5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 430198
• 分子式: C25H32ClN5O2
• 平均质量: 470.00688
• 单一同位素质量: 469.22445297
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2c(nn(c2)C)C)CC1)CC1CC1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C25H32ClN5O2/c1-17-20(15-29(2)28-17)16-30-11-9-21(10-12-30)25(13-19-5-3-4-6-22(19)26)23(32)31(24(33)27-25)14-18-7-8-18/h3-6,15,18,21H,7-14,16H2,1-2H3,(H,27,33)
• InChIKey: KSCARKROODWMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(cyclopropylmethyl)-5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.782353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57802176
• LogD (pH = 7.4): 2.3519528
• Log P: 3.2302363
• 摩尔折射率: 140.1438 cm^3
• 极化性: 49.671192 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.2
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7